All simulations were run in the canonical ensemble NVT, where the total number of atoms N, the volume V, and the temperature T of the system were conserved. A time step of 1 fs was used. A screw dislocation with a length of 24.8 nm along the Z-direction was created in a simulation ...
The origin of this dramatic failure of band theory was investigated by Mott [1949], who considered what happens to a lattice of hydrogen atoms as the lattice constant is decreased from some very large value. Initially each atom has a single 1s valence electron associated with it as in the ...
New molecular modeling data show that the entropy of bcc iron exhibits no system-size anomalies, implying that it should be feasible to compute accurate free energies of this system using first-principles methods without requiring a prohibitively large number of atoms. Conclusions are based on ...
A common approach to tune the properties of crystalline solids is the process of doping; the introduction of interstitial atoms in a crystalline matrix with the purpose of changing the materials properties. The canonical example of this process is the addition of small amounts of carbon as an in...
Schematic view of the simulation cell and core eigenstrain model. The cell contains a dipole of screw dislocations separated by a cut surfaceAshown in green and a Burgers vector1/2[111¯]. Atoms in different(111)planes appear in different colors. The arrows show the edge displacements produc...
Crystal Structure and Neighbor Atoms: A crystal structure has ordered atom sites, and the arrangement and positioning of these atoms will give rise to different properties of the material. The same arrangement is present in the whole crystal structure, as it is a...
bcc [-03EGNOPSVcegvwxW] [-Aas_option] [-Bexecutable_prefix] [-Ddefine] [-Uundef] [-Mc_mode] [-o outfile] [-ansi] [-Ccc1_option] [-Pcpp_option] [-Iinclude_dir] [-Lld_option] [-Ttmpdir] [-Qc386_option] [-ttext_segno] [ld_options] [infiles] 説明 User Commands bcc(1...
hcpmetalspackedatomsplanesstacking FCC.BCCandHCPMetals Introduction ThemajorityofcommonmetalshaveeitheraFaceCenterCubicStructure,figla,a BodyCenteredCubicStructure,fig.lboranHexagonalClosePackedstructurefig.lc. TheseareusuallyabbreviatedtoFCC,BCCorHCPstructuresrespectively.Themajor differencesbetweenthesestructuresistheUn...
To be more specific, we created a penny-shaped vacuum space perpendicular to the z-direction at the center of the simulation box by displacing a group of atoms. To generate a sharp crack front, we applied trigonometric functions and relaxed the whole system using the applied empirical potential...
S. Coherent displacement of atoms during ion irradiation. Nature 398, 49–51 (1999). 3. Lu, C. et al. Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys. Sci. Rep. 6, 19994 (2016). 4. Zhang, Y. et al. Influence of ...